N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase ID: 589234
• Molecular Formular: C13H12N4O2S3
• Molecular Mass: 352.45498
• Monoisotopic Mass: 352.01223864
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1nc(cs1)CNC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C13H12N4O2S3/c1-20-7-10-16-8(6-22-10)4-14-11(18)9-5-15-13-17(12(9)19)2-3-21-13/h2-3,5-6H,4,7H2,1H3,(H,14,18)
• InChIKey: VVNDUJPNOXRIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0925176
• LogD (pH = 7.4): 1.0925634
• Log P: 1.0925674
• Molar Refractivity: 88.8282 cm^3
• Polarizability: 33.96464 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.92
• LOG S: -2.29
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 5